N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine

C15H19ClFN3 — CID 64713123

IUPACN-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Cl)c1F)c1ccnn1CC
InChIInChI=1S/C15H19ClFN3/c1-3-9-18-15(13-8-10-19-20(13)4-2)11-6-5-7-12(16)14(11)17/h5-8,10,15,18H,3-4,9H2,1-2H3
InChIKeyKLCBVUPMHAALQF-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.78
Rot. Bonds6

About N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine

N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 64713123) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID64713123
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC NameN-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Cl)c1F)c1ccnn1CC
InChIInChI=1S/C15H19ClFN3/c1-3-9-18-15(13-8-10-19-20(13)4-2)11-6-5-7-12(16)14(11)17/h5-8,10,15,18H,3-4,9H2,1-2H3
InChIKeyKLCBVUPMHAALQF-UHFFFAOYSA-N
XLogP3.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,6-dichlorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine
CID 115857934
N-[(2-ethylpyrazol-3-yl)-phenylmethyl]propan-1-amine
CID 63976584
N-[(2-ethylpyrazol-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63976818
N-[(2-fluoro-3-methylphenyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 115858738
N-[(2-ethylpyrazol-3-yl)-(2-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 105148511
1-(2-ethylpyrazol-3-yl)-1-(2-fluoro-3-methylphenyl)-N-methylmethanamine
CID 115858049
N-[(3-chloro-2-fluorophenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 64715077
N-[(3-chloro-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 64715289
N-[(2-ethylpyrazol-3-yl)-pyridin-4-ylmethyl]propan-1-amine
CID 63976367
N-[(2,5-dibromophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine
CID 115857989
N-[(2-ethylpyrazol-3-yl)-(4-iodophenyl)methyl]propan-1-amine
CID 115858269
1-(3-chloro-2-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 79444566

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine (CID 64713123) is N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1cccc(Cl)c1F)c1ccnn1CC.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is KLCBVUPMHAALQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-3-9-18-15(13-8-10-19-20(13)4-2)11-6-5-7-12(16)14(11)17/h5-8,10,15,18H,3-4,9H2,1-2H3.
What are the key properties of N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine?
N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 295.79 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)-(2-ethylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 64713123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).